CID 3069843

6-chloro-2-thioxobenz(cd)indole-1(2h)-acetic acid

Structural Information

Molecular Formula
C13H8ClNO2S
SMILES
C1=CC2=C(C=CC3=C2C(=C1)C(=S)N3CC(=O)O)Cl
InChI
InChI=1S/C13H8ClNO2S/c14-9-4-5-10-12-7(9)2-1-3-8(12)13(18)15(10)6-11(16)17/h1-5H,6H2,(H,16,17)
InChIKey
YRBIOHUPBLFLQG-UHFFFAOYSA-N
Compound name
2-(6-chloro-2-sulfanylidenebenzo[cd]indol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

276.99643 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.00371 158.3
[M+Na]+ 299.98565 170.0
[M-H]- 275.98915 161.4
[M+NH4]+ 295.03025 178.7
[M+K]+ 315.95959 163.6
[M+H-H2O]+ 259.99369 154.3
[M+HCOO]- 321.99463 168.0
[M+CH3COO]- 336.01028 170.7
[M+Na-2H]- 297.97110 160.2
[M]+ 276.99588 164.3
[M]- 276.99698 164.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe